2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate

C9H18ClF6N2P — CID 175863095

IUPAC2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate
SMILESCC(C)N1CC[N+](C(C)C)=C1Cl.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H18ClN2.F6P/c1-7(2)11-5-6-12(8(3)4)9(11)10;1-7(2,3,4,5)6/h7-8H,5-6H2,1-4H3;/q+1;-1
InChIKeyBRYUVXROGWFPKU-UHFFFAOYSA-N
MW334.67 g/mol
LogP5.11
Rot. Bonds2

About 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate

2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate (PubChem CID 175863095) has the molecular formula C9H18ClF6N2P and a molecular weight of 334.67 g/mol. Its IUPAC name is 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate.

Molecular Properties

Compound Name2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate
PubChem CID175863095
Molecular FormulaC9H18ClF6N2P
Molecular Weight334.67 g/mol
Exact Mass334.08
IUPAC Name2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate
SMILESCC(C)N1CC[N+](C(C)C)=C1Cl.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C9H18ClN2.F6P/c1-7(2)11-5-6-12(8(3)4)9(11)10;1-7(2,3,4,5)6/h7-8H,5-6H2,1-4H3;/q+1;-1
InChIKeyBRYUVXROGWFPKU-UHFFFAOYSA-N
XLogP5.11
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.67
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(1,3-Dimethylimidazolidin-2-ylidene)chloranium hexafluoridophosphate(1-)
CID 16211675
1,3-Ditert-butyl-4,5-dihydroimidazol-1-ium hexafluorophosphate
CID 10903557
2-Chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium
CID 18924179
2-Chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride
CID 67647351
2-Chloro-1,3-diethyl-4,5-dihydroimidazol-1-ium hexafluorophosphate
CID 175863071
4-(2-chloro-3-methyl-4,5-dihydroimidazol-3-ium-1-yl)-N,N-dimethylbutan-1-amine hexafluorophosphate
CID 175863079
2-Chloro-1,3-dipropyl-4,5-dihydroimidazol-1-ium hexafluorophosphate
CID 175863100
[Di(propan-2-yl)amino]methylidene-dimethylazanium hexafluorophosphate
CID 10859603
[Di(propan-2-yl)amino]methylidene-di(propan-2-yl)azanium hexafluorophosphate
CID 11057443
[[Di(propan-2-yl)amino]methylideneamino]methylidene-di(propan-2-yl)azanium hexafluorophosphate
CID 11058115
[Chloro(diethylamino)methylidene]-diethylazanium hexafluorophosphate
CID 11645730

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate?
The IUPAC name of 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate (CID 175863095) is 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate.
What is the SMILES notation for 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate?
The canonical SMILES for 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate is CC(C)N1CC[N+](C(C)C)=C1Cl.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate?
The InChIKey is BRYUVXROGWFPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN2.F6P/c1-7(2)11-5-6-12(8(3)4)9(11)10;1-7(2,3,4,5)6/h7-8H,5-6H2,1-4H3;/q+1;-1.
What are the key properties of 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate?
2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate has a molecular weight of 334.67 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium hexafluorophosphate is sourced from PubChem (CID 175863095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).